CID 3524520

Schembl28159287

Structural Information

Molecular Formula

C₉H₇Cl₂N₃S

SMILES

C1=CC(=C(C=C1CSC2=NC=NN2)Cl)Cl

InChI

InChI=1S/C9H7Cl2N3S/c10-7-2-1-6(3-8(7)11)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)

InChIKey

IPZFIZSWVKZPLW-UHFFFAOYSA-N

Compound name

5-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 258.9738 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.98108	149.6
[M+Na]+	281.96302	161.2
[M-H]-	257.96652	151.2
[M+NH4]+	277.00762	165.7
[M+K]+	297.93696	154.2
[M+H-H2O]+	241.97106	142.7
[M+HCOO]-	303.97200	156.1
[M+CH3COO]-	317.98765	161.3
[M+Na-2H]-	279.94847	151.0
[M]+	258.97325	152.9
[M]-	258.97435	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe